2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide

C15H18N4O2 — CID 4562438

IUPAC2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)C(C#N)=Cc1cc(C#N)n(C)c1C
InChIInChI=1S/C15H18N4O2/c1-11-12(8-14(10-17)19(11)2)7-13(9-16)15(20)18-5-4-6-21-3/h7-8H,4-6H2,1-3H3,(H,18,20)
InChIKeyURMJXRYDUQLRIJ-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.26
Rot. Bonds6

About 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide

2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 4562438) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide
PubChem CID4562438
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)C(C#N)=Cc1cc(C#N)n(C)c1C
InChIInChI=1S/C15H18N4O2/c1-11-12(8-14(10-17)19(11)2)7-13(9-16)15(20)18-5-4-6-21-3/h7-8H,4-6H2,1-3H3,(H,18,20)
InChIKeyURMJXRYDUQLRIJ-UHFFFAOYSA-N
XLogP1.26
TPSA90.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
CID 32955139
2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
CID 4549023
(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214109
(E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 7912301
(E)-2-cyano-N-(3-methoxypropyl)-3-naphthalen-1-ylprop-2-enamide
CID 6214104
(E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 7912293
(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide
CID 46547542
2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide
CID 111912262
2-cyano-3-(4-methoxy-2,5-dimethylphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 3731538
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148
(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide
CID 167829340
(Z)-2-cyano-N-(3-methoxypropyl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 47495568

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide (CID 4562438) is 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)C(C#N)=Cc1cc(C#N)n(C)c1C.
What is the InChIKey of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is URMJXRYDUQLRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-11-12(8-14(10-17)19(11)2)7-13(9-16)15(20)18-5-4-6-21-3/h7-8H,4-6H2,1-3H3,(H,18,20).
What are the key properties of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide?
2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 286.34 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 4562438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).